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学科主题: 物理化学
题名: The structure of methanol on TiO2(110) surface
作者: Sun KJ(孙科举) ;  Li WX(李微雪)
会议名称: 13th Asian Chemical Congress
会议日期: 2009-9-13
出版日期: 2009-09-13
会议地点: China
其他题名: 氧化钛110面上甲醇吸附结构的研究
通讯作者: LI Wei-Xue
部门归属: 五室
主办者: Chinese Chemical Society Shanghai Institute of Organic Chemistry, CAS
摘要: Adsorption of methanol on TiO2 was studied extensively theoretically and experimentally because of its potential application in photo-catalysis, due to not only its own ability to produce hydrogen but also the promotion of hydrogen production from water. However, the structures at wide range of the coverage from submonolayer to saturate adsorption as well as its stability at different temperatures and pressures remain in debate. In this talk, we present a detailed ab initio thermodynamics and kinetic Monte Carlo (KMC) study on methanol adsorption and desorption on TiO2(110) surface. The thermodynamics analysis based on the density functional theory calculations shows that the methanol adsorption at coverage of 2/3 ML is prevailed at a very wide range of temperatures and pressures. The temperature programmed desorption (TPD) based on KMC are simulated, and a detailed microscopic picture of adsorption and desorption of methanol on TiO2(110) was mapped out for the first time, and the excellent agreement with experiment was found and shown in fig. 1. We found that the full monolayer adsorption methanol desorbs at about 150 K and the methanol dimer at coverage of 2/3 ML is stable up 250 K. With increase of temperature further, the methanol dimer becomes unstable and transit to the monomer, which desorbs from the surface at 350 K.
语种: 中文
内容类型: 会议论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/113568
Appears in Collections:中国科学院大连化学物理研究所_会议论文

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Recommended Citation:
Sun KJ,Li WX. The structure of methanol on TiO2(110) surface[C]. 见:13th Asian Chemical Congress. China. 2009-9-13.
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